Search results for: spatio-temporal dynamics modeling

Authors: Nigar Kantarci Carsibasi

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Coarse-grained elastic network models, namely Gaussian network model (GNM) and Anisotropic network model (ANM), are utilized in order to investigate the fluctuation dynamics of Murine Double Minute 2 (MDM2), which is the native inhibitor of p53. Conformational dynamics of MDM2 are elucidated in unbound, p53 bound, and non-peptide small molecule inhibitor bound forms. With this, it is aimed to gain insights about the alterations brought to global dynamics of MDM2 by native peptide inhibitor p53, and two small molecule inhibitors (HDM201 and NVP-CGM097) that are undergoing clinical stages in cancer studies. MDM2 undergoes significant conformational changes upon inhibitor binding, carrying pieces of evidence of induced-fit mechanism. Small molecule inhibitors examined in this work exhibit similar fluctuation dynamics and characteristic mode shapes with p53 when complexed with MDM2, which would shed light on the design of novel small molecule inhibitors for cancer therapy. The results showed that residues Phe 19, Trp 23, Leu 26 reside in the minima of slowest modes of p53, pointing to the accepted three-finger binding model. Pro 27 displays the most significant hinge present in p53 and comes out to be another functionally important residue. Three distinct regions are identified in MDM2, for which significant conformational changes are observed upon binding. Regions I (residues 50-77) and III (residues 90-105) correspond to the binding interface of MDM2, including (α2, L2, and α4), which are stabilized during complex formation. Region II (residues 77-90) exhibits a large amplitude motion, being highly flexible, both in the absence and presence of p53 or other inhibitors. MDM2 exhibits a scattered profile in the fastest modes of motion, while binding of p53 and inhibitors puts restraints on MDM2 domains, clearly distinguishing the kinetically hot regions. Mode shape analysis revealed that the α4 domain controls the size of the cleft by keeping the cleft narrow in unbound MDM2; and open in the bound states for proper penetration and binding of p53 and inhibitors, which points to the induced-fit mechanism of p53 binding. P53 interacts with α2 and α4 in a synchronized manner. Collective modes are shifted upon inhibitor binding, i.e., second mode characteristic motion in MDM2-p53 complex is observed in the first mode of apo MDM2; however, apo and bound MDM2 exhibits similar features in the softest modes pointing to pre-existing modes facilitating the ligand binding. Although much higher amplitude motions are attained in the presence of non-peptide small molecule inhibitor molecules as compared to p53, they demonstrate close similarity. Hence, NVP-CGM097 and HDM201 succeed in mimicking the p53 behavior well. Elucidating how drug candidates alter the MDM2 global and conformational dynamics would shed light on the rational design of novel anticancer drugs.

Keywords: cancer, drug design, elastic network model, MDM2

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

Procedia PDF Downloads 81

Authors: Khushi, Simrat

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The study aims to investigate the relationship between emotions and employee's social cognition and decision-making among employees. The sample of the study was the total number of participants, which included employees from various industries and job positions. Research papers in the same area were reviewed, providing a comprehensive review of existing literature and theoretical frameworks and shedding light on the interpersonal effects of emotions in the workplace. It emphasizes how one worker's emotions can significantly impact the overall work environment and productivity as well as the work of a common phenomenon known as Emotional contagion at the workplace, affecting social interactions and group dynamics. Therefore, this study concludes that Emotional contagion can lead to a ripple effect within the workplace, influencing the overall atmosphere and productivity. Emotions can shape how employees process information and make choices, ultimately impacting organizational outcomes.

Keywords: employee decision making, social cognition, emotions, industry, emotional contagion, workplace dynamics

Procedia PDF Downloads 42

Authors: Fawwaz Eniola Fajingbesi, Nur Shahida Midia, Elsheikh M. A. Elsheikh, Siti Hajar Yusoff

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Empirical analysis of lightning related phenomena in real time is extremely dangerous due to the relatively high electric discharge involved. Hence, design and optimization of efficient grounding systems depending on real time empirical methods are impeded. Using numerical methods, the dynamics of complex systems could be modeled hence solved as sets of linear and non-linear systems . In this work, the induced current distribution as lightning strike traverses the soil have been numerically modeled in a 2D axial-symmetry and solved using finite element method (FEM) in COMSOL Multiphysics 5.2 AC/DC module. Stratified and non- stratified electrode system were considered in the solved model and soil conductivity (σ) varied between 10 – 58 mS/m. The result discussed therein were the electric field distribution, current distribution and soil ionization phenomena. It can be concluded that the electric field and current distribution is influenced by the injected electric potential and the non-linearity in soil conductivity. The result from numerical calculation also agrees with previously laboratory scale empirical results.

Keywords: current distribution, grounding systems, lightning discharge, numerical model, soil conductivity, soil ionization

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Authors: Pawel Skruch, Marek Dlugosz

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The paper starts with a general model of the temperature dynamics in buildings. The modelling approach relies on thermodynamics, in particular heat transfer, principles. The model considers heat loses by conduction and ventilation and internal heat gains. The parameters of the model can be determined uniquely from the geometry of the building and from thermal properties of construction materials. The model is presented using state space notation and this form is used in the control design procedure. A sliding surface is defined by the system output and the desired trajectory. The control law is designed to force the trajectory of the system from any initial condition to the sliding surface in finite time. The trajectory of the system after reaching the sliding surface remains on it. A simulation example is included to verify the approach and to demonstrate the achievable performance improvement by the proposed solution in the temperature control in buildings.

Keywords: modelling, building, temperature dynamics, sliding-mode control, sliding surface

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Sofiane Bendoukha, Daniel Moldt, Hayat Bendoukha

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Workflow concepts are essential for the development of remote sensing applications. They can help users to manage and process satellite data and execute scientific experiments on distributed resources. The objective of this paper is to introduce an approach for the specification and the execution of complex scientific workflows in Cloud-like environments. The approach strives to support scientists during the modeling, the deployment and the monitoring of their workflows. This work takes advantage from Petri nets and more pointedly the so-called reference nets formalism, which provides a robust modeling/implementation technique. RENEWGRASS is a tool that we implemented and integrated into the Petri nets editor and simulator RENEW. It provides an easy way to support not experienced scientists during the specification of their workflows. It allows both modeling and enactment of image processing workflows from the remote sensing domain. Our case study is related to the implementation of vegetation indecies. We have implemented the Normalized Differences Vegetation Index (NDVI) workflow. Additionally, we explore the integration possibilities of the Cloud technology as a supplementary layer for the deployment of the current implementation. For this purpose, we discuss migration patterns of data and applications and propose an architecture.

Keywords: cloud computing, scientific workflows, petri nets, RENEWGRASS

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Authors: Farhad Alizadeh, Alireza Faregh Gharamaleki, Mojtaba Jalilzadeh, Houshang Gholami, Ali Akhoundzadeh

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This study presented hybrid pre-processing approach along with a conceptual model to enhance the accuracy of river discharge prediction. In order to achieve this goal, Ensemble Empirical Mode Decomposition algorithm (EEMD), Discrete Wavelet Transform (DWT) and Mutual Information (MI) were employed as a hybrid pre-processing approach conjugated to Least Square Support Vector Machine (LSSVM). A conceptual strategy namely multi-station model was developed to forecast the Souris River discharge more accurately. The strategy used herein was capable of covering uncertainties and complexities of river discharge modeling. DWT and EEMD was coupled, and the feature selection was performed for decomposed sub-series using MI to be employed in multi-station model. In the proposed feature selection method, some useless sub-series were omitted to achieve better performance. Results approved efficiency of the proposed DWT-EEMD-MI approach to improve accuracy of multi-station modeling strategies.

Keywords: river stage-discharge process, LSSVM, discrete wavelet transform, Ensemble Empirical Decomposition Mode, multi-station modeling

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Authors: Alexander Vandesompele, Joni Dambre

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The diversity in dendritic arborization, as first illustrated by Santiago Ramon y Cajal, has always suggested a role for dendrites in the functionality of neurons. In the past decades, thanks to new recording techniques and optical stimulation methods, it has become clear that dendrites are not merely passive electrical components. They are observed to integrate inputs in a non-linear fashion and actively participate in computations. Regardless, in simulations of neural networks dendritic structure and functionality are often overlooked. Especially in a machine learning context, when designing artificial neural networks, point neuron models such as the leaky-integrate-and-fire (LIF) model are dominant. These models mimic the integration of inputs at the neuron soma, and ignore the existence of dendrites. In this work, the LIF point neuron model is extended with a simple form of dendritic computation. This gives the LIF neuron increased capacity to discriminate spatiotemporal input sequences, a dendritic functionality as observed in another study. Simulations of the spiking neurons are performed using the Bindsnet framework. In the common LIF model, incoming synapses are independent. Here, we introduce a dependency between incoming synapses such that the post-synaptic impact of a spike is not only determined by the weight of the synapse, but also by the activity of other synapses. This is a form of short term plasticity where synapses are potentiated or depressed by the preceding activity of neighbouring synapses. This is a straightforward way to prevent inputs from simply summing linearly at the soma. To implement this, each pair of synapses on a neuron is assigned a variable,representing the synaptic relation. This variable determines the magnitude ofthe short term plasticity. These variables can be chosen randomly or, more interestingly, can be learned using a form of Hebbian learning. We use Spike-Time-Dependent-Plasticity (STDP), commonly used to learn synaptic strength magnitudes. If all neurons in a layer receive the same input, they tend to learn the same through STDP. Adding inhibitory connections between the neurons creates a winner-take-all (WTA) network. This causes the different neurons to learn different input sequences. To illustrate the impact of the proposed dendritic mechanism, even without learning, we attach five input neurons to two output neurons. One output neuron isa regular LIF neuron, the other output neuron is a LIF neuron with dendritic relationships. Then, the five input neurons are allowed to fire in a particular order. The membrane potentials are reset and subsequently the five input neurons are fired in the reversed order. As the regular LIF neuron linearly integrates its inputs at the soma, the membrane potential response to both sequences is similar in magnitude. In the other output neuron, due to the dendritic mechanism, the membrane potential response is different for both sequences. Hence, the dendritic mechanism improves the neuron’s capacity for discriminating spa-tiotemporal sequences. Dendritic computations improve LIF neurons even if the relationships between synapses are established randomly. Ideally however, a learning rule is used to improve the dendritic relationships based on input data. It is possible to learn synaptic strength with STDP, to make a neuron more sensitive to its input. Similarly, it is possible to learn dendritic relationships with STDP, to make the neuron more sensitive to spatiotemporal input sequences. Feeding structured data to a WTA network with dendritic computation leads to a significantly higher number of discriminated input patterns. Without the dendritic computation, output neurons are less specific and may, for instance, be activated by a sequence in reverse order.

Keywords: dendritic computation, spiking neural networks, point neuron model

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Authors: Shahrokh Barati

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In this paper, we introduced AIDS disease at first, then proposed dynamic model illustrate its progress, after expression of a short history of nonlinear modeling by polynomial phasing systems, we considered the stability conditions of the systems, which contained a huge amount of researches in order to modeling and control of AIDS in dynamic nonlinear form, in this approach using a frame work of control any polynomial phasing modeling system which have been generalized by part of phasing model of T-S, in order to control the system in better way, the stability conditions were achieved based on polynomial functions, then we focused to design the appropriate controller, firstly we considered the equilibrium points of system and their conditions and in order to examine changes in the parameters, we presented polynomial phase model that was the generalized approach rather than previous Takagi Sugeno models, then with using case we evaluated the equations in both open loop and close loop and with helping the controlling feedback, the close loop equations of system were calculated, to simulate nonlinear model of AIDS disease, we used polynomial phasing controller output that was capable to make the parameters of a nonlinear system to follow a sustainable reference model properly.

Keywords: polynomial fuzzy, AIDS, nonlinear AIDS model, fuzzy control systems

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Authors: Rafal Sochaczewski, Ksenia Siadkowska, Tytus Tulwin

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The paper describes the modeling of a fuel injector for common rail systems. A one-dimensional model of a solenoid-valve-controlled injector with Valve Closes Orifice (VCO) spray was modelled in the AVL Hydsim. This model shows the dynamic phenomena that occur in the injector. The accuracy of the calibration, based on a regulation of the parameters of the control valve and the nozzle needle lift, was verified by comparing the numerical results of injector flow rate. Our model is capable of a precise simulation of injector operating parameters in relation to injection time and fuel pressure in a fuel rail. As a result, there were made characteristics of the injector flow rate and backflow.

Keywords: common rail, diesel engine, fuel injector, modeling

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Authors: Bello Gonzalez, Setten Van M., Brouwer M.

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The chicken small intestine represents a dynamic and complex organ in which the enzymatic digestion and absorption of nutrients take place. The development of an in vitro fermentation chicken small intestinal model could be used as an alternative to explore the interaction between the microbiota and nutrient metabolism and to enhance the efficacy of targeting interventions to improve animal health. In the present study we have developed an in vitro fermentation chicken ileum microbiota model for unrevealing the complex interaction of ileum microbial community under physiological conditions. A two-vessel continuous fermentation process simulating in real-time the physiological conditions of the ileum content (pH, temperature, microaerophilic/anoxic conditions, and peristaltic movements) has been standardized as a proof of concept. As inoculum, we use a pool of ileum microbial community obtained from chicken broilers at the age of day 14. The development and validation of the model provide insight into the initial characterization of the ileum microbial community and its dynamics over time-related to nutrient assimilation and fermentation. Samples can be collected at different time points and can be used to determine the microbial compositional structure, dynamics, and diversity over time. The results of studies using this in vitro model will serve as the foundation for the development of a whole small intestine in vitro fermentation chicken gastrointestinal model to complement our already established in vitro fermentation chicken caeca model. The insight gained from this model could provide us with some information about the nutritional strategies to restore and maintain chicken gut homeostasis. Moreover, the in vitro fermentation model will also allow us to study relationships between gut microbiota composition and its dynamics over time associated with nutrients, antimicrobial compounds, and disease modelling.

Keywords: broilers, in vitro model, ileum microbiota, fermentation

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Authors: S. Srinivasan, E. Cretu

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The information flow (e.g. block-diagram or signal flow graph) paradigm for the design and simulation of Microelectromechanical (MEMS)-based systems allows to model MEMS devices using causal transfer functions easily, and interface them with electronic subsystems for fast system-level explorations of design alternatives and optimization. Nevertheless, the physical bi-directional coupling between different energy domains is not easily captured in causal signal flow modeling. Moreover, models of fundamental components acting as building blocks (e.g. gap-varying MEMS capacitor structures) depend not only on the component, but also on the specific excitation mode (e.g. voltage or charge-actuation). In contrast, the energy flow modeling paradigm in terms of generalized across-through variables offers an acausal perspective, separating clearly the physical model from the boundary conditions. This promotes reusability and the use of primitive physical models for assembling MEMS devices from primitive structures, based on the interconnection topology in generalized circuits. The physical modeling capabilities of Simscape have been used in the present work in order to develop a MEMS library containing parameterized fundamental building blocks (area and gap-varying MEMS capacitors, nonlinear springs, displacement stoppers, etc.) for the design, simulation and optimization of MEMS inertial sensors. The models capture both the nonlinear electromechanical interactions and geometrical nonlinearities and can be used for both small and large signal analyses, including the numerical computation of pull-in voltages (stability loss). Simscape behavioral modeling language was used for the implementation of reduced-order macro models, that present the advantage of a seamless interface with Simulink blocks, for creating hybrid information/energy flow system models. Test bench simulations of the library models compare favorably with both analytical results and with more in-depth finite element simulations performed in ANSYS. Separate MEMS-electronic integration tests were done on closed-loop MEMS accelerometers, where Simscape was used for modeling the MEMS device and Simulink for the electronic subsystem.

Keywords: across-through variables, electromechanical coupling, energy flow, information flow, Matlab/Simulink, MEMS, nonlinear, pull-in instability, reduced order macro models, Simscape

Procedia PDF Downloads 118

Authors: Shuenn-Yih Chang, Chiu-Li Huang

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Three structure-dependent integration methods have been developed for solving equations of motion, which are second-order ordinary differential equations, for structural dynamics and earthquake engineering applications. Although they generally have the same numerical properties, such as explicit formulation, unconditional stability and second-order accuracy, a different performance is found in solving the free vibration response to either linear elastic or nonlinear systems with high frequency modes. The root cause of this different performance in the free vibration responses is analytically explored herein. As a result, it is verified that a weak instability is responsible for the different performance of the integration methods. In general, a weak instability will result in an inaccurate solution or even numerical instability in the free vibration responses of high frequency modes. As a result, a weak instability must be prohibited for time integration methods.

Keywords: dynamic analysis, high frequency, integration method, overshoot, weak instability

Procedia PDF Downloads 207

Authors: Abdelatif Gadoum, Djilali Benyoucef, Mouloudj Hadj, Alla Eddine Toubal Maamar, Mohamed Habib Allah Lahoual

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Hydrogen occurs naturally in the form of chemical compounds, most often in water and hydrocarbons. The main objective of this study is 2D modeling of hydrogen production in inductively coupled plasma in methane at low pressure. In the present model, we include the motions and the collisions of both neutral and charged particles by considering 19 species (i.e in total ; neutrals, radicals, ions, and electrons), and more than 120 reactions (electron impact with methane, neutral-neutral, neutral-ions and surface reactions). The results show that the rate conversion of methane reach 90% and the hydrogen production is about 30%.

Keywords: hydrogen production, inductively coupled plasma, fluid model, methane plasma

Procedia PDF Downloads 141

Authors: Sang-Keun Moon, Hong-Rok Lim, Jin-O Kim

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This paper presents a Power Quality (PQ) modeling and filtering processes for the distribution system disturbances using recognition learning methods. Typical PQ waveforms with mathematical applications and gathered field data are applied to the proposed models. The objective of this paper is analyzing PQ data with respect to monitoring, discriminating, and evaluating the waveform of power disturbances to ensure the system preventative system failure protections and complex system problem estimations. Examined signal filtering techniques are used for the field waveform noises and feature extractions. Using extraction and learning classification techniques, the efficiency was verified for the recognition of the PQ disturbances with focusing on interactive modeling methods in this paper. The waveform of selected 8 disturbances is modeled with randomized parameters of IEEE 1159 PQ ranges. The range, parameters, and weights are updated regarding field waveform obtained. Along with voltages, currents have same process to obtain the waveform features as the voltage apart from some of ratings and filters. Changing loads are causing the distortion in the voltage waveform due to the drawing of the different patterns of current variation. In the conclusion, PQ disturbances in the voltage and current waveforms indicate different types of patterns of variations and disturbance, and a modified technique based on the symmetrical components in time domain was proposed in this paper for the PQ disturbances detection and then classification. Our method is based on the fact that obtained waveforms from suggested trigger conditions contain potential information for abnormality detections. The extracted features are sequentially applied to estimation and recognition learning modules for further studies.

Keywords: power quality recognition, PQ modeling, waveform feature extraction, disturbance trigger condition, PQ signal filtering

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Authors: M. Abdallah

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Urban development requires deep excavations near buildings and other structures. Deep excavation has become more a necessity for better utilization of space as the population of the world has dramatically increased. In Lebanon, some urban areas are very crowded and lack spaces for new buildings and underground projects, which makes the usage of underground space indispensable. In this paper, a numerical modeling is performed using the finite element method to study the deep excavation-diaphragm wall soil-structure interaction in the case of nonlinear soil behavior. The study is focused on a comparison of the results obtained using different support systems. Furthermore, a parametric study is performed according to the remoteness of the structure.

Keywords: deep excavation, ground anchors, interaction soil-structure, struts

Procedia PDF Downloads 395

Authors: Zhijie Li, Wenhui Peng, Zelong Yuan, Jianchun Wang

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Turbulence is a complex phenomenon that plays a crucial role in various fields, such as engineering, atmospheric science, and fluid dynamics. Predicting and understanding its behavior over long time scales have been challenging tasks. Traditional methods, such as large-eddy simulation (LES), have provided valuable insights but are computationally expensive. In the past few years, machine learning methods have experienced rapid development, leading to significant improvements in computational speed. However, ensuring stable and accurate long-term predictions remains a challenging task for these methods. In this study, we introduce the implicit U-net enhanced Fourier neural operator (IU-FNO) as a solution for stable and efficient long-term predictions of the nonlinear dynamics in three-dimensional (3D) turbulence. The IU-FNO model combines implicit re-current Fourier layers to deepen the network and incorporates the U-Net architecture to accurately capture small-scale flow structures. We evaluate the performance of the IU-FNO model through extensive large-eddy simulations of three types of 3D turbulence: forced homogeneous isotropic turbulence (HIT), temporally evolving turbulent mixing layer, and decaying homogeneous isotropic turbulence. The results demonstrate that the IU-FNO model outperforms other FNO-based models, including vanilla FNO, implicit FNO (IFNO), and U-net enhanced FNO (U-FNO), as well as the dynamic Smagorinsky model (DSM), in predicting various turbulence statistics. Specifically, the IU-FNO model exhibits improved accuracy in predicting the velocity spectrum, probability density functions (PDFs) of vorticity and velocity increments, and instantaneous spatial structures of the flow field. Furthermore, the IU-FNO model addresses the stability issues encountered in long-term predictions, which were limitations of previous FNO models. In addition to its superior performance, the IU-FNO model offers faster computational speed compared to traditional large-eddy simulations using the DSM model. It also demonstrates generalization capabilities to higher Taylor-Reynolds numbers and unseen flow regimes, such as decaying turbulence. Overall, the IU-FNO model presents a promising approach for long-term dynamics prediction in 3D turbulence, providing improved accuracy, stability, and computational efficiency compared to existing methods.

Keywords: data-driven, Fourier neural operator, large eddy simulation, fluid dynamics

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Authors: Ming Wei

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Over the past two decades, Location Based Service (LBS) data have been increasingly applied to urban and transportation studies due to their comprehensiveness and consistency. However, compared to other LBS data including mobile phone data, GPS and social networking platforms, smart card data collected from public transport users have arguably yet to be fully exploited in urban systems analysis. By using five weekdays of passenger travel transaction data taken from go card – Southeast Queensland’s transit smart card – this paper analyses the spatiotemporal distribution of passenger movement with regard to the land use patterns in Brisbane. Work and residential places for public transport commuters were identified after extracting journeys-to-work patterns. Our results show that the locations of the workplaces identified from the go card data and residential suburbs are largely consistent with those that were marked in the land use map. However, the intensity for some residential locations in terms of population or commuter densities do not match well between the map and those derived from the go card data. This indicates that the misalignment between residential areas and workplaces to a certain extent, shedding light on how enhancements to service management and infrastructure expansion might be undertaken.

Keywords: big data, smart card data, travel pattern, land use

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Authors: Mohammad Nadeem, Haider Banka, R. Venugopal

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Granulation or agglomeration is a size enlargement process to transform the fine particulates into larger aggregates since the fine size of available materials and minerals poses difficulty in their utilization. Though a long list of methods is available in the literature for the modeling of granulation process to facilitate the in-depth understanding and interpretation of the system, there is still scope of improvements using novel tools and techniques. Intelligent techniques, such as artificial neural network, fuzzy logic, self-organizing map, support vector machine and others, have emerged as compelling alternatives for dealing with imprecision and complex non-linearity of the systems. The present study tries to review the applications of intelligent techniques in the modeling of size enlargement process for fine materials.

Keywords: fine material, granulation, intelligent technique, modelling

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Authors: Danilo López, Nelson Vera, Luis Pedraza

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This paper analyzes fundamental ideas and concepts related to neural networks, which provide the reader a theoretical explanation of Long Short-Term Memory (LSTM) networks operation classified as Deep Learning Systems, and to explicitly present the mathematical development of Backward Pass equations of the LSTM network model. This mathematical modeling associated with software development will provide the necessary tools to develop an intelligent system capable of predicting the behavior of licensed users in wireless cognitive radio networks.

Keywords: neural networks, multilayer perceptron, long short-term memory, recurrent neuronal network, mathematical analysis

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Authors: Afia Naheed, Manmohan Singh, David Lucy

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This work is based on a mathematical as well as statistical study of an SEIJTR deterministic model for the interpretation of transmission of severe acute respiratory syndrome (SARS). Based on the SARS epidemic in 2003, the parameters are estimated using Runge-Kutta (Dormand-Prince pairs) and least squares methods. Possible graphical and numerical techniques are used to validate the estimates. Then effect of the model parameters on the dynamics of the disease is examined using sensitivity and uncertainty analysis. Sensitivity and uncertainty analytical techniques are used in order to analyze the affect of the uncertainty in the obtained parameter estimates and to determine which parameters have the largest impact on controlling the disease dynamics.

Keywords: infectious disease, severe acute respiratory syndrome (SARS), parameter estimation, sensitivity analysis, uncertainty analysis, Runge-Kutta methods, Levenberg-Marquardt method

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Authors: Anvar Atayev, Karl Steinborn, Aleksander Lovric, Saif Al-Ibadi, Jorg Fliege

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In this paper, we present results obtained from optimising the aerodynamic performance of aerostructures in external ow. The optimisation method used was developed to efficiently handle multi-variable problems with numerous black-box objective functions and constraints. To demonstrate these capabilities, a series of CFD problems were considered; (1) a two-dimensional NACA aerofoil with three variables, (2) a two-dimensional morphing aerofoil with 17 variables, and (3) a three-dimensional morphing aeroplane tail with 33 variables. The objective functions considered were related to combinations of the mean aerodynamic coefficients, as well as their relative variations/oscillations. It was observed that for each CFD problem, an improved objective value was found. Notably, the scale-up in variables for the latter problems did not greatly hinder optimisation performance. This makes the method promising for scaled-up CFD problems, which require considerable computational resources.

Keywords: computational fluid dynamics, optimisation algorithms, aerodynamic design, engineering design

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Authors: Juliana A. Knocikova, Yann Bouret, Médéric Argentina, Laurent Counillon

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Cell volume, together with membrane potential and intracellular hydrogen ion concentration, is an essential biophysical parameter for normal cellular activity. Cell volumes can be altered by osmotically active compounds and extracellular tonicity. In this study, a simple mathematical model of osmotically induced cell swelling and shrinking is presented. Emphasis is given to water diffusion across the membrane. The mathematical description of the cellular behavior consists in a system of coupled ordinary differential equations. We compare experimental data of cell volume alterations driven by differences in osmotic pressure with mathematical simulations under hypotonic and hypertonic conditions. Implications for a future model are also discussed.

Keywords: eukaryotic cell, mathematical modeling, osmosis, volume alterations

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Authors: V. S. Manivasagam, R. Nagarajan

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Modeling the soil, water and crop growth interactions are attaining major importance, considering the future climate change and water availability for agriculture to meet the growing food demand. Progress in understanding the crop growth response during water stress period through crop modeling approach provides an opportunity for improving and sustaining the future agriculture water use efficiency. An attempt has been made to evaluate the potential use of crop modeling approach for assessing the minimal supplementary irrigation requirement for crop growth during water limited condition and its practical significance in sustainable improvement of crop yield and water productivity. Among the numerous crop models, water driven-AquaCrop model has been chosen for the present study considering the modeling approach and water stress impact on yield simulation. The study has been evaluated in rainfed maize grown area of semi-arid Shanmuganadi watershed (a tributary of the Cauvery river system) located in southern India during the rabi cropping season (October-February). In addition to actual rainfed maize growth simulation, irrigated maize scenarios were simulated for assessing the supplementary irrigation requirement during water shortage condition for the period 2012-2015. The simulation results for rainfed maize have shown that the average maize yield of 0.5-2 t ha-1 was observed during deficit monsoon season (<350 mm) whereas 5.3 t ha-1 was noticed during sufficient monsoonal period (>350 mm). Scenario results for irrigated maize simulation during deficit monsoonal period has revealed that 150-200 mm of supplementary irrigation has ensured the 5.8 t ha-1 of irrigated maize yield. Thus, study results clearly portrayed that minimal application of supplementary irrigation during the critical growth period along with the deficit rainfall has increased the crop water productivity from 1.07 to 2.59 kg m-3 for major soil types. Overall, AquaCrop is found to be very effective for the sustainable irrigation assessment considering the model simplicity and minimal inputs requirement.

Keywords: AquaCrop, crop modeling, rainfed maize, water stress

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Authors: M. J. Uddin, M. M. Rahman

Abstract:

Transient natural convective flow dynamics of nanofluids in a horizontal homocentric annulus using nonhomogeneous dynamic model has been experimented numerically. The simulation is carried out for four different shapes of the inner wall, which is either cylindrical, elliptical, square or triangular. The outer surface of the annulus is maintained at constant low temperature while the inner wall is maintained at a uniform temperature; higher than the outer one. The enclosure is permeated by a uniform magnetic field having variable orientation. The Brownian motion and thermophoretic deposition phenomena of the nanoparticles are taken into account in model construction. The governing nonlinear momentum, energy, and concentration equations are solved numerically using Galerkin weighted residual finite element method. To find the best performer, the local Nusselt number is demonstrated for different shapes of the inner wall. The heat transfer enhancement for different nanofluids for four different shapes of the inner wall is exhibited.

Keywords: nanofluids, annulus, nonhomogeneous dynamic model, heat transfer

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Authors: Irtaza M. Syed, Kaamran Raahemifar

Abstract:

This paper presents modeling of a Alternating Current (AC) Photovoltaic (PV) module using Matlab/Simulink. The proposed AC-PV module model is simple, realistic, and application oriented. The model is derived on module level as compared to cell level directly from the information provided by the manufacturer data sheet. DC-PV module, MPPT control, BC, VSI and LC filter, all were treated as a single unit. The model accounts for changes in variations of both irradiance and temperature. The AC-PV module proposed model is simulated and the results are compared with the datasheet projected numbers to validate model’s accuracy and effectiveness. Implementation and results demonstrate simplicity and accuracy, as well as reliability of the model.

Keywords: PV modeling, AC PV Module, datasheet, VI curves irradiance, temperature, MPPT, Matlab/Simulink

Procedia PDF Downloads 555

Authors: N. Ourabia, M. Boubaker Ourabia

Abstract:

An approach for modeling and numerical simulation of passive planar structures using the edge line concept is developed. With this method, we develop an efficient modeling technique for microstrip discontinuities. The technique obtains closed form expressions for the equivalent circuits which are used to model these discontinuities. Then, it would be easy to handle and to characterize complicated structures like T and Y junctions, truncated junctions, arbitrarily shaped junctions, cascading junctions and more generally planar multiport junctions. Another advantage of this method is that the edge line concept for arbitrary shape junctions operates with real parameters circuits. The validity of the method was further confirmed by comparing our results for various discontinuities (bend, filters) with those from HFSS as well as from other published sources.

Keywords: optimization, CAD analysis, microwave circuits, S-parameters

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

Abstract:

Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Yu Bingqing

Abstract:

Research on the meteorological observation data of conventional meteorological stations in Jiangnan area from 2001 to 2020 and digital elevation DEM, the "golden section" comfort index calculation method was used to refine the spatial estimation of climate comfort in Jiangnan area under undulating terrain on the Gis platform, and its spatiotemporal distribution characteristics in the region were analyzed. The results can provide reference for the development and utilization of climate resources in Jiangnan area.The results show that: ① there is a significant spatial difference between winter and summer climate comfort from low latitude to high latitude. ②There is a significant trend of decreasing climate comfort from low altitude to high altitude in winter, but the opposite is true in summer. ③There is a trend of decreasing climate comfort from offshore to inland in winter, but the difference is not significant in summer. The climate comfort level in the natural lake area is higher in summer than in the surrounding areas, but not in winter. ⑤ In winter and summer, altitude has the greatest influence on the difference in comfort level.

Keywords: vernacular courtyards, thermal environment, depth-to-height ratio, climate adaptability，Southeast China

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